2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide

C8H15F3N2O2S2 — CID 83058364

IUPAC2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
SMILESCCC(NS(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C8H15F3N2O2S2/c1-2-6(7(12)16)13-17(14,15)5-3-4-8(9,10)11/h6,13H,2-5H2,1H3,(H2,12,16)
InChIKeyKHSRIBQDZARCSO-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.31
Rot. Bonds7

About 2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide

2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide (PubChem CID 83058364) has the molecular formula C8H15F3N2O2S2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
PubChem CID83058364
Molecular FormulaC8H15F3N2O2S2
Molecular Weight292.35 g/mol
Exact Mass292.05
IUPAC Name2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
SMILESCCC(NS(=O)(=O)CCCC(F)(F)F)C(N)=S
InChIInChI=1S/C8H15F3N2O2S2/c1-2-6(7(12)16)13-17(14,15)5-3-4-8(9,10)11/h6,13H,2-5H2,1H3,(H2,12,16)
InChIKeyKHSRIBQDZARCSO-UHFFFAOYSA-N
XLogP1.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide (CID 83058364) is 2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide is CCC(NS(=O)(=O)CCCC(F)(F)F)C(N)=S.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
The InChIKey is KHSRIBQDZARCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S2/c1-2-6(7(12)16)13-17(14,15)5-3-4-8(9,10)11/h6,13H,2-5H2,1H3,(H2,12,16).
What are the key properties of 2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide?
2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide has a molecular weight of 292.35 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide is sourced from PubChem (CID 83058364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).